化工社化工社 化学情報印刷レポート · 研究参考用
テトラミソール
テトラミソール · テトラミゾール · rac-(6R*)-2,3,5,6-テトラヒドロ-6-フェニルイミダゾ[2,1-b]チアゾール · Tetramizole · DL-tetramisole · 6-phenyl-2,3,5,6-tetrahydroimidazo[2,1-b]thiazole · Imidazo2,1-bthiazole, 2,3,5,6-tetrahydro-6-phenyl- · (+-)-2,3,5,6-tetrahydro-6-phenylimidazo(2,1-b)thiazole
識別子と物理属性
| CAS No. | 5036-02-2 |
|---|---|
| 分子式 | C11H12N2S |
| 平均分子量 | 204.29 g/mol |
| 単同位体質量 | 204.07211938 g/mol |
| SMILES | c1ccc(C2CN3CCSC3=N2)cc1 |
| InChIKey | HLFSDGLLUJUHTE-UHFFFAOYSA-N |
| PubChem CID | 3913 |
| ChEMBL | CHEMBL277775 |
| ChEBI | CHEBI:77278 |
| EC No. | 225-729-3 |
| DTXSID | DTXSID20860143 |
| 現地名 | テトラミソール |
化学・物理的性質
| XLogP | 1.8 |
|---|---|
| 極性表面積 | 40.9 |
| 水素結合供与体数 | 0 |
| 水素結合受容体数 | 2 |
| 回転可能結合数 | 1 |
| 重原子数 | 14 |
| 形式電荷 | 0 |
| 複雑度 | 246 |
| LogP（分配係数） | 1.84 |
| Animal Drugs | Pharmaceuticals -> Animal Drugs -> Approved in Taiwan |
| Collision Cross Section | 144 Ų [M+H]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards]142.11 Ų [M+H]+ [CCS Type: TW |
| 融点 | 87-89° |
| 沸点 | 344.4±45.0 °C(Predicted) |
| 密度 | 1.32±0.1 g/cm3(Predicted) |
| 貯蔵条件 | 2-8°C |
| 溶解度 | DMSOメタノール |
| 外観・状態 | 個体 |
| pKa（酸解離定数） | 10.00±0.40(Predicted) |
| 色 | 白い粉） |
| InChI | InChI=1S/C11H12N2S/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-5,10H,6-8H2 |
| InChIKey | HLFSDGLLUJUHTE-UHFFFAOYSA-N |
| SMILES | S1CCN2CC(C3=CC=CC=C3)N=C12 |
| EPAの化学物質情報 | Tetramisole (5036-02-2) |
安全性と法規制
| GHS 分類 | DangerH317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]P261, P264+P265, P272, P280, P302+P352, P305+P354+P338, P317, P321, P333+P317, P362+P364, and P501 (click each P-code to see the statement)The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.H302: Harmful if swallowed [Warning Acute toxicity, oral] |
|---|---|
| 規制情報 | Tetramisole: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right. |
| その他の安全情報 | IMAP assessments - Imidazo[2,1-b]thiazole, 2,3,5,6-tetrahydro-6-phenyl-: Human health tier I assessment |
| Hazard Classes and Categories | Skin Sens. 1 (100%)Acute toxicity (Oral) - Category 4 |
| TSCA 収載状態 | TSCA listed |
用途
使用
Tetramisol is an isolated intermediate in the synthesis of 4-Hydroxy-tetramisole (H595270), a metabolite of Tetramisole, an anthelmintic.